4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid

C14H17ClN2O4 — CID 115555381

IUPAC4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17ClN2O4/c1-8-6-13(17(20)21)11(15)7-12(8)16-10-4-2-9(3-5-10)14(18)19/h6-7,9-10,16H,2-5H2,1H3,(H,18,19)
InChIKeyNLJWVOMQUXASKE-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.61
Rot. Bonds4

About 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid

4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid (PubChem CID 115555381) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
PubChem CID115555381
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17ClN2O4/c1-8-6-13(17(20)21)11(15)7-12(8)16-10-4-2-9(3-5-10)14(18)19/h6-7,9-10,16H,2-5H2,1H3,(H,18,19)
InChIKeyNLJWVOMQUXASKE-UHFFFAOYSA-N
XLogP3.61
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine
CID 70315784

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid (CID 115555381) is 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is NLJWVOMQUXASKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8-6-13(17(20)21)11(15)7-12(8)16-10-4-2-9(3-5-10)14(18)19/h6-7,9-10,16H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid?
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115555381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).